Research output: Contribution to journal › Article › peer-review
Evaluation of vacancy formation energy for BCC-, FCC-, and HCP-metals using density functional theory. / Emurlaeva, Yulia Yu; Lazurenko, Daria V.; Bataeva, Zinaida B. et al.
In: Obrabotka metallov-Metal working and material science, Vol. 25, No. 2, 04.2023, p. 104-116.Research output: Contribution to journal › Article › peer-review
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TY - JOUR
T1 - Evaluation of vacancy formation energy for BCC-, FCC-, and HCP-metals using density functional theory
AU - Emurlaeva, Yulia Yu
AU - Lazurenko, Daria V.
AU - Bataeva, Zinaida B.
AU - Petrov, Ivan Yu
AU - Dovzhenko, Gleb D.
AU - Makogon, Lubov D.
AU - Khomyakov, Maksim N.
AU - Emurlaev, Kemal I.
AU - Bataev, Ivan A.
N1 - This study was funded by the Federal Task of Ministry of Education and Science of the Russian Federation (project FSUN-2020-0014 (2019-0931): “Investigations of Metastable Structures Formed on Material Surfaces and Interfaces under Extreme External Impacts”). Публикация для корректировки.
PY - 2023/4
Y1 - 2023/4
N2 - Introduction. Vacancies are among the crystal lattice defects that have a significant effect on the structural transformations processes during thermal, chemical-thermal, thermomechanical, and other types of alloys tre atment. The vacancy formation energy is one of the most important parameters used to describe diffusion processes. An effective approach to its definition is based on the use of the density functional theory (DFT). The main advantage of this method is to carry out computations without any parameters defined empirically. The purpose of the work is to estimate vacancy formation energy of BCC-, FCC- and HCP-metals widely used in mechanical engineering and to compare these findings obtained using various exchange-correlation functionals (GGA and meta-GGA). Computation procedure. The computations were carried out using the projector-augmented wave method using the GPAW code and the atomic simulation environment (ASE). The Perdew-Burke-Ernzerhof, MGGAC and rMGGAC functionals were used. The wave functions were described by plane waves within simulations. Vacancies formation energy was evaluated using supercells approach with a size 3 × 3 × 3. Computations were carried out for BCC-metals (Li, Na, K, V, Cr, Fe, Rb, Nb, Mo, Cs, Ta, W), FCC-metals (Al, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au, Pb, Co) and HCP-metals (Be, Ti, Zr, Mg, Sc, Zn, Y, Ru, Cd, Hf, Os, Co, Re). Results and discussion. A comparison of the defined vacancy formation energies indicates the validity of the following ratio of values: PBE MGGAC rMGGAC EPBEf > EMGGACf ≤ ErMGGACf. The values obtained using the open source GPAW code are characterized by the same patterns as for widely spread commercially distributed program VASP. It was revealed that the use of the PBE and MGGAC functionals leads to a slight deviation relative to the experimentally determined vacancies formation energy in contrast to the computations using rMGGAC.
AB - Introduction. Vacancies are among the crystal lattice defects that have a significant effect on the structural transformations processes during thermal, chemical-thermal, thermomechanical, and other types of alloys tre atment. The vacancy formation energy is one of the most important parameters used to describe diffusion processes. An effective approach to its definition is based on the use of the density functional theory (DFT). The main advantage of this method is to carry out computations without any parameters defined empirically. The purpose of the work is to estimate vacancy formation energy of BCC-, FCC- and HCP-metals widely used in mechanical engineering and to compare these findings obtained using various exchange-correlation functionals (GGA and meta-GGA). Computation procedure. The computations were carried out using the projector-augmented wave method using the GPAW code and the atomic simulation environment (ASE). The Perdew-Burke-Ernzerhof, MGGAC and rMGGAC functionals were used. The wave functions were described by plane waves within simulations. Vacancies formation energy was evaluated using supercells approach with a size 3 × 3 × 3. Computations were carried out for BCC-metals (Li, Na, K, V, Cr, Fe, Rb, Nb, Mo, Cs, Ta, W), FCC-metals (Al, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au, Pb, Co) and HCP-metals (Be, Ti, Zr, Mg, Sc, Zn, Y, Ru, Cd, Hf, Os, Co, Re). Results and discussion. A comparison of the defined vacancy formation energies indicates the validity of the following ratio of values: PBE MGGAC rMGGAC EPBEf > EMGGACf ≤ ErMGGACf. The values obtained using the open source GPAW code are characterized by the same patterns as for widely spread commercially distributed program VASP. It was revealed that the use of the PBE and MGGAC functionals leads to a slight deviation relative to the experimentally determined vacancies formation energy in contrast to the computations using rMGGAC.
KW - Density functional theory
KW - Diffusion
KW - Metals
KW - Simulation
KW - Vacancy formation energy
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85165235413&origin=inward&txGid=9aa57e09cdedd4cf2a2962db003898b1
UR - https://www.mendeley.com/catalogue/60dbd11e-d273-3a8e-9f1c-9a930ae2d4e1/
U2 - 10.17212/1994-6309-2023-25.2-104-116
DO - 10.17212/1994-6309-2023-25.2-104-116
M3 - Article
VL - 25
SP - 104
EP - 116
JO - Обработка металлов (технология, оборудование, инструменты)
JF - Обработка металлов (технология, оборудование, инструменты)
SN - 1994-6309
IS - 2
ER -
ID: 59647407